ID: ALA4782167

Max Phase: Preclinical

Molecular Formula: C112H153N5Na22O151S22

Molecular Weight: 4712.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]3OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O[C@@H]5O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]5OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]5[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O[C@@H]7O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]7OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]7[C@@H](NC(C)=O)[C@H](O[C@H]8[C@H](O[C@@H]9O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]9OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]9[C@@H](NC(C)=O)[C@H](O[C@@H]([C@H](O[C@@H]%10O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]%10OS(=O)(=O)O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]9OS(=O)(=O)[O-])O[C@@H]8C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])O[C@@H]6C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])O[C@@H]4C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C112H175N5O151S22.22Na/c1-19-55(252-274(164,165)166)44(126)77(263-285(197,198)199)107(220-19)226-31-12-32(91(137)138)227-102(43(31)125)234-67-39(114-26(8)120)98(229-34(15-216-270(152,153)154)62(67)258-280(182,183)184)244-83-74(241-110-80(266-288(206,207)208)47(129)58(22(4)223-110)255-277(173,174)175)52(134)104(249-87(83)93(141)142)236-69-41(116-28(10)122)100(231-36(17-218-272(158,159)160)64(69)260-282(188,189)190)246-85-76(243-112-82(268-290(212,213)214)49(131)60(24(6)225-112)257-279(179,180)181)54(136)106(251-89(85)95(145)146)238-71-42(117-29(11)123)101(232-37(18-219-273(161,162)163)66(71)262-284(194,195)196)247-86-75(242-111-81(267-289(209,210)211)48(130)59(23(5)224-111)256-278(176,177)178)53(135)105(250-90(86)96(147)148)237-70-40(115-27(9)121)99(230-35(16-217-271(155,156)157)65(70)261-283(191,192)193)245-84-73(240-109-79(265-287(203,204)205)46(128)57(21(3)222-109)254-276(170,171)172)51(133)103(248-88(84)94(143)144)235-68-38(113-25(7)119)97(228-33(14-215-269(149,150)151)63(68)259-281(185,186)187)239-72(50(132)92(139)140)61(30(124)13-118)233-108-78(264-286(200,201)202)45(127)56(20(2)221-108)253-275(167,168)169;;;;;;;;;;;;;;;;;;;;;;/h12,19-24,30-31,33-90,97-112,118,124-136H,13-18H2,1-11H3,(H,113,119)(H,114,120)(H,115,121)(H,116,122)(H,117,123)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150,151)(H,152,153,154)(H,155,156,157)(H,158,159,160)(H,161,162,163)(H,164,165,166)(H,167,168,169)(H,170,171,172)(H,173,174,175)(H,176,177,178)(H,179,180,181)(H,182,183,184)(H,185,186,187)(H,188,189,190)(H,191,192,193)(H,194,195,196)(H,197,198,199)(H,200,201,202)(H,203,204,205)(H,206,207,208)(H,209,210,211)(H,212,213,214);;;;;;;;;;;;;;;;;;;;;;/q;22*+1/p-22/t19-,20-,21-,22-,23-,24-,30-,31-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67+,68-,69-,70-,71-,72+,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107-,108-,109-,110-,111-,112-;;;;;;;;;;;;;;;;;;;;;;/m0....................../s1

Standard InChI Key:  WBBIKJNYIGIEJJ-MHMMQERKSA-A

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4712.99

Molecular Weight (Monoisotopic): 4709.0024

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Sun H,Gao N,Ren L,Liu S,Lin L,Zheng W,Zhou L,Yin R,Zhao J.  (2020)  The components and activities analysis of a novel anticoagulant candidate dHG-5.,  207  [PMID:32942073] [10.1016/j.ejmech.2020.112796]

Source

Source(1):

• Scientific Literature